acetyl 2-amino-3-(4-hydroxyphenyl)propanoate

C11H13NO4 — CID 22287971

IUPACacetyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC(=O)OC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C11H13NO4/c1-7(13)16-11(15)10(12)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6,12H2,1H3
InChIKeyXOUXEEPPUBYRAV-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.35
Rot. Bonds3

About acetyl 2-amino-3-(4-hydroxyphenyl)propanoate

acetyl 2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 22287971) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is acetyl 2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameacetyl 2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID22287971
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Nameacetyl 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC(=O)OC(=O)C(N)Cc1ccc(O)cc1
InChIInChI=1S/C11H13NO4/c1-7(13)16-11(15)10(12)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6,12H2,1H3
InChIKeyXOUXEEPPUBYRAV-UHFFFAOYSA-N
XLogP0.35
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
acetyl 2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoate
CID 89373373
bromo (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 56980612
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 174408149
2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-(4-hydroxyphenyl)propanamide
CID 10511575

Frequently Asked Questions

What is the IUPAC name of acetyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of acetyl 2-amino-3-(4-hydroxyphenyl)propanoate (CID 22287971) is acetyl 2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for acetyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for acetyl 2-amino-3-(4-hydroxyphenyl)propanoate is CC(=O)OC(=O)C(N)Cc1ccc(O)cc1.
What is the InChIKey of acetyl 2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is XOUXEEPPUBYRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(13)16-11(15)10(12)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6,12H2,1H3.
What are the key properties of acetyl 2-amino-3-(4-hydroxyphenyl)propanoate?
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 223.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 22287971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).